12001831
 OpenBabel05082101102D

 26 25  0  0  0  0  0  0  0  0999 V2000
    4.2320    3.5490    0.0000 Ca  0  2  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6830    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.2320    1.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5490    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9510    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    1.0336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.3433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    0.3433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    1.0336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -1.9664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -2.6567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -3.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -3.5490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 13  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
 16 26  1  0  0  0  0
M  CHG  3   1   2   4  -1   6  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
12001831

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
327

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwOAAAAAgAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAAAAAAAGgAAAAAADQSAgAACCAAAAACIAoDQCAAAAAAgIAAACAEAAEgAABIIAAAAAAAEgAAIAQOLyiCuAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
calcium;4-(1-oxidopropylidene)-3,5-dioxo-cyclohexanecarboxylate

>  <PUBCHEM_IUPAC_CAS_NAME>
calcium;4-(1-oxidopropylidene)-3,5-dioxo-1-cyclohexanecarboxylate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
calcium;4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate

>  <PUBCHEM_IUPAC_NAME>
calcium;4-(1-oxidopropylidene)-3,5-dioxocyclohexane-1-carboxylate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
calcium;4-(1-oxidanidylpropylidene)-3,5-bis(oxidanylidene)cyclohexane-1-carboxylate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
calcium;3,5-diketo-4-(1-oxidopropylidene)cyclohexanecarboxylate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H12O5.Ca/c1-2-6(11)9-7(12)3-5(10(14)15)4-8(9)13;/h5,11H,2-4H2,1H3,(H,14,15);/q;+2/p-2

>  <PUBCHEM_IUPAC_INCHIKEY>
NLKUPINTOLSSLD-UHFFFAOYSA-L

>  <PUBCHEM_EXACT_MASS>
250.015414

>  <PUBCHEM_MOLECULAR_FORMULA>
C10H10CaO5

>  <PUBCHEM_MOLECULAR_WEIGHT>
250.26

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=C1C(=O)CC(CC1=O)C(=O)[O-])[O-].[Ca+2]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=C1C(=O)CC(CC1=O)C(=O)[O-])[O-].[Ca+2]

>  <PUBCHEM_CACTVS_TPSA>
97.3

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
250.015414

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
2

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

>  <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$
